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Influence of the variation in the Hubbard parameter (U) on activation energies of CeO2-catalysed reactions

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.

Publication Date
Sun Mar 12 2017
Journal Name
Al-academy
The Origins of Chinese Influence on Pottery in the Tang and Song Dynasties

This research study of influence of Chinese thought on porcelain in the tang and song period, the study came into four sections, which are:
* First section contains general framework of the research, which include the problem, which is represented by following of questions:
1- Is there intellectual and ideological dimensions in Chinese porcelain?
2-What are the mechanisms and techniques of Chinese porcelain?
.the importance of this research and the need counted as a study providing cognitive addition into the Chinese arts field, especially ceramics of the Chinese. The aim of the research included of areas of artistic creativity in Chinese pottery and ceramics according to the bases of construction and composition. As the impo

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Publication Date
Wed May 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
On Double Stage Shrinkage-Bayesian Estimator for the Scale Parameter of Exponential Distribution

  This paper is concerned with Double Stage Shrinkage Bayesian (DSSB) Estimator for lowering the mean squared error of classical estimator ˆ q for the scale parameter (q) of an exponential distribution in a region (R) around available prior knowledge (q0) about the actual value (q) as initial estimate as well as to reduce the cost of experimentations.         In situation where the experimentations are time consuming or very costly, a Double Stage procedure can be used to reduce the expected sample size needed to obtain the estimator. This estimator is shown to have smaller mean squared error for certain choice of the shrinkage weight factor y( ) and for acceptance region R. Expression for

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Publication Date
Sat Aug 01 2020
Journal Name
Key Engineering Materials
Effect of Coefficient of Variation on the Reliability of Collapse Potential's Equation Predicted by ANNs

In this paper, the Reliability Analysis with utilizing a Monte Carlo simulation (MCS) process was conducted on the equation of the collapse potential predicted by ANN to study its reliability when utilized in a situation of soil that has uncertainty in its properties. The prediction equation utilized in this study was developed previously by the authors. The probabilities of failure were then plotted against a range of uncertainties expressed in terms of coefficient of variation. As a result of reliability analysis, it was found that the collapse potential equation showed a high degree of reliability in case of uncertainty in gypseous sandy soil properties within the specified coefficient of variation (COV) for each property. When t

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Publication Date
Tue May 31 2022
Journal Name
Journal Of Positive School Psychology
Self-Society Conflict in Angie Thomas’ the Hate U Give: A Critical Discourse Analysis

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Publication Date
Sun Dec 31 2023
Journal Name
College Of Islamic Sciences
Variation in general formulas in the strength of its foundation and the reasons for the discrepancy

A legal discourse in the Qur’an and Sunnah is almost devoid of the use of one of the general formulas, and due to its frequent rotation in the tongue of the legislator, the formulas may overlap their members in apparently contradictory provisions, which makes the individual from the general members appear to the beholder to be covered by two contradictory provisions, and this research came to present what might happen to him The legal text interpreter of weighting between the two opposing texts is the strength of the generality that is established by the generality formula, so the two strongest formulas in the inclusion of its members outweigh the weaker of them and precede them, and the research decided that the formulas vary

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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The Influence of the Industrial Buyer Behavior on channels of distribution

Abstract:

This study deals with the influence of the industrial buyer behavior in Channels of distribution. It concentrates on one section of management levels in the company. Which is that of administrative managers The research problem is attempt to study and analysis the influence of industrial buyer behavior in channels of distribution.. The aiming at achieving a number of applicable goals depending on one major hypotheses I set a questionnaire in collecting the data and information relating to the study، which was distributed to sample of ( 30) department manager heads of section states company .  In order to process the data resorted to many statistical methods such as arithmetic means the sta

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Publication Date
Mon May 15 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Vibrational Zero-Point Energies of Iodo Compounds

   In this study, the contribution of the bond C–I has been derived and incorporated in empirical formula to calculate zero-point energies (ZPE) of Iodo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results with semiempirical (AM1) ZPE appears very satisfactory

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Study the Characteristic of the Coupling Parameter ( ? ) in Dusty Plasma by Computer modeling

Computer modeling has been used to investing the Coulomb coupling parameter ?. The effects of the structure parameter K, grain charge Z, plasma density N, temperature dust grain Td, on the Coulomb coupling parameter had been studied. It was seen that the ? was increasing with increasing Z and N, and decrease with increasing K and T. Also the critical value of ? that the phase transfer of the plasma state from liquid to solid was studied.

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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of Engineering
Evaluating the Moisture Content Variation on Critical Strain of Geo-materials: A Case Study

The tunnel’s stability during construction is a very important matter. Some methods have been proposed for stability evaluation, but the hazard warning levels (HWLs) are more applicable among these methods. Despite monitoring and applying HWLs, several collapses in Shibli twin tunnels in Iran have cast doubts on the accuracy of this criterion in the presence of water. In this study, the critical strains under different water contents were measured through uniaxial compressive strength tests on 11 different shale and marl samples. A comparison of laboratory tests and numerical results shows that the influence of the moisture content on the critical strain is negligible. In addition, the results show that there is no dir

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Publication Date
Wed Dec 01 2021
Journal Name
Iraqi Journal Of Physics
Variation of pH and Composite Dosage on the Photocatalytic Activity for ZnO/epoxy Nanocomposites

In this research, Zinc oxide (ZnO)/epoxy nanocomposite was synthesized by simple casting method with 2wt. % ZnO concentration. The aim of this work was to study the effect of pH and composite dosage on the photocatalytic activity of ZnO/ epoxy nanocomposite. Scanning electron microscopy (SEM) technique images proof the homogeneous distribution of ZnO nanoparticles in epoxy. A synthesized nanocomposite samples were characterized by Fourier Transform Infrared spectrometer (FTIR) measurements. Two spectra for epoxy and 2wt.% ZnO/epoxy nanocomposites were similar and there are no new bonds formed from the incorporation of ZnO nanoparticles. Using HCl and NaOH were added to Methylene blue (MB) dye (5ppm) to gat pH values 3 and 8. The degradat

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